MMsINC Database Search


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MMsINC code: MMs00108504

Type: Ionized
Formula: C₁₆H₂₆N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)C1CCCCC1

InChI:

InChI=1/C16H25N3/c1-2-7-16(8-3-1)19-12-10-18(11-13-19)14-15-6-4-5-9-17-15/h4-6,9,16H,1-3,7-8,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5059 kcal/mol

Physical Properties
Molecular Weight: 260.405 g/mol	logS: -1.64459	SlogP: 1.3812	Reactive groups: 0

Topological Properties
Globularity: 0.104369	Sterimol/B1: 2.53099	Sterimol/B2: 2.92226	Sterimol/B3: 5.00106
Sterimol/B4: 5.44424	Sterimol/L: 15.8277

Surface and Volume Properties
Accessible surface: 527.586	Positive charged surface: 432.957	Negative charged surface: 94.6289	Volume: 288.375
Hydrophobic surface: 496.301	Hydrophilic surface: 31.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00108502
ASINEX-ZINC00285054